return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2D2 (methane-d2)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 15 A1 2974  
2 A1 2157 -45 A1 2202  
3 A1 1435 -1 A1 1436  
4 A1 1030 -3 A1 1033  
5 A2 1325 -8 A2 1333  
6 B1 2249 -764 B1 3013  
7 B1 1240 150 B1 1090  
8 B2 3037 803 B2 2234  
9 B2 1094 -140 B2 1234  
The calculated vibrational frequencies were scaled by 0.9603

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.